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PUBCHEM-ZINC06300867

 MMsINC code: MMs03665403
Type: Neutral
Formula: C16H13Cl2N3S
SMILES:   Clc1cc(Cl)ccc1CSc1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C16H13Cl2N3S/c1-10-2-4-11(5-3-10)15-19-16(21-20-15)22-9-12-6-7-13(17)8-14(12)18/h2-8H,9H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=54.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.273 g/mol  logS: -8.00258  SlogP: 5.64562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410576  Sterimol/B1: 2.42529  Sterimol/B2: 3.64695  Sterimol/B3: 4.72082
  Sterimol/B4: 7.1013  Sterimol/L: 18.9922 
 
 Surface and Volume Properties
  Accessible surface: 588.187  Positive charged surface: 264.994  Negative charged surface: 323.193  Volume: 307.125
  Hydrophobic surface: 474.753  Hydrophilic surface: 113.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.